Lab finds naturally occurring compounds with potential against COVID-19
The Baudry Lab at The University of Alabama in Huntsville (UAH) has identified 125 naturally occurring compounds that have a computational potential for efficacy against the COVID-19 virus from the first batch of 50,000 rapidly assessed by a supercomputer.
It is likely the first time a supercomputer has been used to assess the treatment efficacy of naturally occurring compounds against the proteins made by COVID-19. Located in UAH’s Shelby Center for Science and Technology, the lab is searching for potential precursors to drugs that will help combat the global pandemic using the Hewlett Packard Enterprise (HPE) Cray Sentinel supercomputer.
The UAH team is led by molecular biophysicist Dr. Jerome Baudry, PhD, the Mrs. Pei-Ling Chan Chair in the Department of Biological Sciences. Baudry is video blogging about his COVID-19 research journey using HPE’s Cray Sentinel system. His research is in collaboration with the National Center for Natural Products Research at the University of Mississippi School of Pharmacy and HPE.
“We have used supercomputers to predict natural products most likely to bind to three proteins of the SARS-CoV-2 virus,” says Baudry. SARS-CoV-2 is the virus that causes COVID-19.He added, “Out of the 50,000 natural products that we have looked at using supercomputers, we find several hundred to be predicted to be potentially binding on the proteins of interest,” he said.
“We further found 125 – but there may be more – that are particularly interesting because they bind right where we want to, they are not too big, not too small and they have the chemical profiles of pharmaceuticals.”
The Baudry Lab is using supercomputers to find naturally occurring compounds that chemically bind to proteins of the COVID-19 virus, preventing them from working.
The next phase for the compounds is in vitro testing by a partner laboratory that will use live virus and live cells. Those chemical molecules found most efficacious will form the basis for future drug research and development processes that include testing for efficacy, tolerance and adverse effects in human trials. That process might also include chemical modifications to make the drug more efficient, better tolerated or both.
